Compound Detail
CHEMBL365299
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Basic Information
| ChEMBL ID | CHEMBL365299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWYFKYJHENUGSZ-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
3.13
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MKN-45 CHEMBL614354 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.0 | 7.0 | 100.5 | 1 |
| KB CHEMBL398 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.66 | 6.66 | 218.5 | 1 |
| NUGC-3 CHEMBL614208 | IC50 | 6.23 | 6.23 | 585.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.14 | 6.14 | 728.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.09 | 6.09 | 815.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 6.05 | 6.05 | 889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MKN-45 | IC50 | = | 43.0 | nM | 7.37 | Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... | 15293996 |
| HT-29 | IC50 | = | 100.5 | nM | 7.0 | Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay | 19586033 |
| KB | IC50 | = | 103.0 | nM | 6.99 | Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay | 19586033 |
| NCI-H460 | IC50 | = | 218.5 | nM | 6.66 | Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay | 19586033 |
| NUGC-3 | IC50 | = | 585.0 | nM | 6.23 | Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... | 15293996 |
| MCF7 | IC50 | = | 728.0 | nM | 6.14 | Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... | 15293996 |
| A549 | IC50 | = | 815.0 | nM | 6.09 | Concentration required for the 50% inhibition of human lung caner (A549) cell li... | 15293996 |
| MES-SA | IC50 | = | 889.0 | nM | 6.05 | Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... | 15293996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19586033 | 10.1021/jm900060s | KB | 2 |
| 15293996 | 10.1021/jm049802l | NUGC-3 | 1 |
| 15293996 | 10.1021/jm049802l | MKN-45 | 1 |
| 15293996 | 10.1021/jm049802l | MES-SA | 1 |
| 15293996 | 10.1021/jm049802l | A549 | 1 |
| 15293996 | 10.1021/jm049802l | MCF7 | 1 |
| 19586033 | 10.1021/jm900060s | NCI-H460 | 1 |
| 19586033 | 10.1021/jm900060s | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine